Information card for entry 7114562

Structure parameters

• Formula: C19 H14 N2
• Calculated formula: C19 H14 N2
• SMILES: c1(ccc(cc1)C#N)N(c1ccccc1)c1ccccc1
• Title of publication: Charge instability of symmetry broken dipolar states in quadrupolar and octupolar triphenylamine derivatives
• Authors of publication: Shanmugam Easwaramoorthi; Pichandi Thamaraiselvi; Kumaraguru Duraimurugan; Arockiam Jesin Beneto; Ayyanar Siva; Balachandran Unni Nair
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6902
• a: 12.2021 ± 0.0006 Å
• b: 11.427 ± 0.0006 Å
• c: 10.8496 ± 0.0006 Å
• α: 90°
• β: 99.451 ± 0.002°
• γ: 90°
• Cell volume: 1492.26 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No